Ligand: 3EW (Selumetinib)

Total number of chains: 2
Active chains: 0
Total number of genes: 1
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLBplus 2 100.0% 4U7ZA
All chains
Pymol session (all) Pymol script (all)
Representatives
Pymol session (repr) Pymol script (repr)
All chains - renumbered by
Uniprot PDB Alignment
Hover over column headers for tooltip help.

Group Gene SwissprotID PDB UniprotID First_obs_res Last_obs_res Length_Unp Ligand Ligand_type Activity_label Spatial_label Phe_Glu4_dis Phe_Lys_dis Dihedral_label XDFG
φ,ψ		 DFG-Asp
φ,ψ		 DFG-Phe
φ,ψ		 DFG-Phe
χ1,χ2		 DFG-Gly
φ,ψ		 ChelixSaltbr_label Chelix_label Lys_Glu_dis Saltbr_label LysNZ_GluOE_dis HRD_label His φ,ψ Arg φ,ψ SNC_label SNCpymol_label ActLoop_label ActLoopNT_label DFG6_XHRD_dis ActLoopCT_label APEtype APEdihe_label APEdist_label APE10_dihe_label APE10 φ,ψ APE9_dihe_label APE9 φ,ψ APE8_dihe_label APE8 φ,ψ APE8_rotamer_label APE8 χ1 APE67_label APE6 φ,ψ APE7 φ,ψ APE12_dist_label APE12_DFG4_dis APE11_dist_label APE11_DFG4_dis APE10_dist_label APE10_DFG4_dis APE9_dist_label APE9_Arg_dis Chain_mut Chain_phos Modified_aa Method Resolution Rvalue FreeRvalue Chain_id ChainLen Ordered_residues DomainBreak ActLoopLength ActLoopResolvedResidues ActLoopDisorderedResidues Kinase_domains_Unp N_Kinase_domains_Unp pdb Kincore_name hmm Evalue Score hmmbeg hmmend hmmlen XDFGnum DFGnum PHEnum DFG4num DFG6num LYSnum GLUnum GLU4num XHRDnum ARGnum HRDnum HRDaspnum aFaspnum APEnum APE6num APE7num APE8num APE9num APE10num APE11num APE12num Hinge1num Protein_name
STE MAP2K1 MP2K1_HUMAN 4U7ZA Q02750 62 382 393.0 3EW:60502,ANP:60503 Type3,ATPlike Inactive DFGin 6.2159 13.6689 BLBplus -143.34, -175.79 52.44, 38.8 -93.27, 161.31 44.21, 87.69 -81.82, 73.69 out-out out 15.3339 Saltbr-out 16.1402 HRD-in -66.47, -61.07 88.23, -17.21 out-out-out SNCooo out-out ActLoopNT-out 9.1989 ActLoopCT-out nonTYR APEdihe_aaooo APEdist_onoo APE10-dihe-na 999.0, -56.79 APE9-dihe-na 112.87, -133.38 APE8-dihe-out -132.3, 18.52 APE8-rot-out 53.52 APE67-dihe-out -108.34, 133.35 -145.71, 114.06 APE12-dist-out 17.9335 APE11-dist-none 999.0 APE10-dist-out 19.6013 APE9-dist-out 13.9529 None None None XRAY 2.805 0.163 0.214 A 341.0 290.0 31 26 25 1 [[68, 361]] 1.0 4u7z STE_MAP2K1_HUMAN STE 1.5e-97 331.9 1.0 257.0 257.0 207 208 209 211 213 97 114 118 187 189 188 190.0 245 233 228 227 226 225 224 223 222 144 Dual specificity mitogen-activated protein kinase kinase 1
STE MAP2K1 MP2K1_HUMAN 7M0TB Q02750 42 383 393.0 3EW:401,ANP:402 Type3,ATPlike Inactive DFGin 6.0753 13.7095 BLBplus -159.9, -178.5 64.02, 41.63 -104.3, 143.17 46.34, 100.82 -64.54, 70.24 out-out out 15.4777 Saltbr-out 16.3323 HRD-in -53.73, -55.69 69.68, 5.22 out-out-out SNCooo out-out ActLoopNT-out 8.8715 ActLoopCT-out nonTYR APEdihe_aaoio APEdist_oooo APE10-dihe-na -40.91, 141.26 APE9-dihe-na -101.18, -177.28 APE8-dihe-out -68.44, -50.32 APE8-rot-in 321.79 APE67-dihe-out -148.38, 132.66 -145.97, 175.15 APE12-dist-out 17.1657 APE11-dist-out 22.6476 APE10-dist-out 23.7095 APE9-dist-out 13.8641 S218A,S222A None None XRAY 3.19 0.199 0.254 B 397.0 310.0 32 26 26 0 [[68, 361]] 1.0 7m0t STE_MAP2K1_HUMAN STE 1.1e-96 329.2 1.0 257.0 257.0 207 208 209 211 213 97 114 118 187 189 188 190.0 245 233 228 227 226 225 224 223 222 144 Dual specificity mitogen-activated protein kinase kinase 1

Ligand: 3EW (Selumetinib)

Total number of chains: 4
Active chains: 0
Total number of genes: 1
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLBplus 4 100.0% 4U7ZA
All chains
Pymol session (all) Pymol script (all)
Representatives
Pymol session (repr) Pymol script (repr)
All chains - renumbered by
Uniprot PDB Alignment
Hover over column headers for tooltip help.

Group Gene SwissprotID PDB UniprotID First_obs_res Last_obs_res Length_Unp Ligand Ligand_type Activity_label Spatial_label Phe_Glu4_dis Phe_Lys_dis Dihedral_label XDFG
φ,ψ		 DFG-Asp
φ,ψ		 DFG-Phe
φ,ψ		 DFG-Phe
χ1,χ2		 DFG-Gly
φ,ψ		 ChelixSaltbr_label Chelix_label Lys_Glu_dis Saltbr_label LysNZ_GluOE_dis HRD_label His φ,ψ Arg φ,ψ SNC_label SNCpymol_label ActLoop_label ActLoopNT_label DFG6_XHRD_dis ActLoopCT_label APEtype APEdihe_label APEdist_label APE10_dihe_label APE10 φ,ψ APE9_dihe_label APE9 φ,ψ APE8_dihe_label APE8 φ,ψ APE8_rotamer_label APE8 χ1 APE67_label APE6 φ,ψ APE7 φ,ψ APE12_dist_label APE12_DFG4_dis APE11_dist_label APE11_DFG4_dis APE10_dist_label APE10_DFG4_dis APE9_dist_label APE9_Arg_dis Chain_mut Chain_phos Modified_aa Method Resolution Rvalue FreeRvalue Chain_id ChainLen Ordered_residues DomainBreak ActLoopLength ActLoopResolvedResidues ActLoopDisorderedResidues Kinase_domains_Unp N_Kinase_domains_Unp pdb Species Kincore_name hmm Evalue Score hmmbeg hmmend hmmlen XDFGnum DFGnum PHEnum DFG4num DFG6num LYSnum GLUnum GLU4num XHRDnum ARGnum HRDnum HRDaspnum aFaspnum APEnum APE6num APE7num APE8num APE9num APE10num APE11num APE12num Hinge1num Protein_name
STE MAP2K1 MP2K1_HUMAN 4U7ZA Q02750 62 382 393.0 3EW:60502,ANP:60503 Type3,ATPlike Inactive DFGin 6.2159 13.6689 BLBplus -143.34, -175.79 52.44, 38.8 -93.27, 161.31 44.21, 87.69 -81.82, 73.69 out-out out 15.3339 Saltbr-out 16.1402 HRD-in -66.47, -61.07 88.23, -17.21 out-out-out SNCooo out-out ActLoopNT-out 9.1989 ActLoopCT-out nonTYR APEdihe_aaooo APEdist_onoo APE10-dihe-na 999.0, -56.79 APE9-dihe-na 112.87, -133.38 APE8-dihe-out -132.3, 18.52 APE8-rot-out 53.52 APE67-dihe-out -108.34, 133.35 -145.71, 114.06 APE12-dist-out 17.9335 APE11-dist-none 999.0 APE10-dist-out 19.6013 APE9-dist-out 13.9529 None None None XRAY 2.805 0.163 0.214 A 341.0 290.0 31 26 25 1 [[68, 361]] 1.0 4u7z Homo sapiens STE_MAP2K1_HUMAN STE 1.5e-97 331.9 1.0 257.0 257.0 207 208 209 211 213 97 114 118 187 189 188 190.0 245 233 228 227 226 225 224 223 222 144 Dual specificity mitogen-activated protein kinase kinase 1
STE MAP2K1 MP2K1_HUMAN 7M0TB Q02750 42 383 393.0 3EW:401,ANP:402 Type3,ATPlike Inactive DFGin 6.0753 13.7095 BLBplus -159.9, -178.5 64.02, 41.63 -104.3, 143.17 46.34, 100.82 -64.54, 70.24 out-out out 15.4777 Saltbr-out 16.3323 HRD-in -53.73, -55.69 69.68, 5.22 out-out-out SNCooo out-out ActLoopNT-out 8.8715 ActLoopCT-out nonTYR APEdihe_aaoio APEdist_oooo APE10-dihe-na -40.91, 141.26 APE9-dihe-na -101.18, -177.28 APE8-dihe-out -68.44, -50.32 APE8-rot-in 321.79 APE67-dihe-out -148.38, 132.66 -145.97, 175.15 APE12-dist-out 17.1657 APE11-dist-out 22.6476 APE10-dist-out 23.7095 APE9-dist-out 13.8641 S218A,S222A None None XRAY 3.19 0.199 0.254 B 397.0 310.0 32 26 26 0 [[68, 361]] 1.0 7m0t Homo sapiens STE_MAP2K1_HUMAN STE 1.1e-96 329.2 1.0 257.0 257.0 207 208 209 211 213 97 114 118 187 189 188 190.0 245 233 228 227 226 225 224 223 222 144 Dual specificity mitogen-activated protein kinase kinase 1
STE MAP2K1 MP2K1_RABIT 7JUTC P29678 41 380 393.0 ANP:401,3EW:402 ATPlike,Type3 Inactive DFGin 6.0671 13.9401 BLBplus -133.84, -178.36 52.69, 31.27 -86.2, 157.2 55.82, 93.16 -83.8, 97.49 out-out out 15.809 Saltbr-out 15.0751 HRD-in -69.63, -49.75 78.05, -10.01 out-out-out SNCooo out-out ActLoopNT-out 9.5518 ActLoopCT-out nonTYR APEdihe_aaooo APEdist_oooo APE10-dihe-na -106.95, 117.74 APE9-dihe-na -110.82, -149.07 APE8-dihe-out -94.42, -11.28 APE8-rot-out 36.3 APE67-dihe-out -120.05, 132.49 -111.03, 116.45 APE12-dist-out 17.2399 APE11-dist-out 19.8243 APE10-dist-out 21.7513 APE9-dist-out 14.8236 None None None XRAY 3.09 0.259 0.3 C 384.0 303.0 37 26 26 0 [[68, 361]] 1.0 7jut Oryctolagus cuniculus STE_MAP2K1_RABIT STE 2.3e-97 331.4 1.0 257.0 257.0 207 208 209 211 213 97 114 118 187 189 188 190.0 245 233 228 227 226 225 224 223 222 144 Dual specificity mitogen-activated protein kinase kinase 1
STE MAP2K1 MP2K1_RABIT 7JUZC P29678 40 382 393.0 ANP:401,3EW:402 ATPlike,Type3 Inactive DFGin 5.9412 14.2448 BLBplus -127.35, 173.99 64.59, 36.11 -89.55, 153.11 55.39, 95.23 -79.11, 95.72 out-out out 16.8967 Saltbr-out 15.3901 HRD-in -78.66, -56.19 75.89, -1.31 out-out-out SNCooo out-out ActLoopNT-out 8.8285 ActLoopCT-out nonTYR APEdihe_aaooo APEdist_oooo APE10-dihe-na -140.68, 119.69 APE9-dihe-na -83.26, -173.5 APE8-dihe-out -76.47, -20.99 APE8-rot-out 195.18 APE67-dihe-out -133.01, 129.38 -114.64, 162.26 APE12-dist-out 17.257 APE11-dist-out 16.6053 APE10-dist-out 20.4548 APE9-dist-out 12.4227 None None None XRAY 3.21 0.255 0.272 C 384.0 308.0 35 26 26 0 [[68, 361]] 1.0 7juz Oryctolagus cuniculus STE_MAP2K1_RABIT STE 2.3e-97 331.4 1.0 257.0 257.0 207 208 209 211 213 97 114 118 187 189 188 190.0 245 233 228 227 226 225 224 223 222 144 Dual specificity mitogen-activated protein kinase kinase 1

Ligand: 3EW (Selumetinib)

Total number of chains: 2
Active chains: 0
Total number of genes: 1
Spatial label Dihedral label Number of Chains Percent Representative
DFGin BLBplus 2 100.0% 7JUZC
All chains
Pymol session (all) Pymol script (all)
Representatives
Pymol session (repr) Pymol script (repr)
All chains - renumbered by
Uniprot PDB Alignment
Hover over column headers for tooltip help.

Group Gene SwissprotID PDB UniprotID First_obs_res Last_obs_res Length_Unp Ligand Ligand_type Activity_label Spatial_label Phe_Glu4_dis Phe_Lys_dis Dihedral_label XDFG
φ,ψ		 DFG-Asp
φ,ψ		 DFG-Phe
φ,ψ		 DFG-Phe
χ1,χ2		 DFG-Gly
φ,ψ		 ChelixSaltbr_label Chelix_label Lys_Glu_dis Saltbr_label LysNZ_GluOE_dis HRD_label His φ,ψ Arg φ,ψ SNC_label SNCpymol_label ActLoop_label ActLoopNT_label DFG6_XHRD_dis ActLoopCT_label APEtype APEdihe_label APEdist_label APE10_dihe_label APE10 φ,ψ APE9_dihe_label APE9 φ,ψ APE8_dihe_label APE8 φ,ψ APE8_rotamer_label APE8 χ1 APE67_label APE6 φ,ψ APE7 φ,ψ APE12_dist_label APE12_DFG4_dis APE11_dist_label APE11_DFG4_dis APE10_dist_label APE10_DFG4_dis APE9_dist_label APE9_Arg_dis Chain_mut Chain_phos Modified_aa Method Resolution Rvalue FreeRvalue Chain_id ChainLen Ordered_residues DomainBreak ActLoopLength ActLoopResolvedResidues ActLoopDisorderedResidues Kinase_domains_Unp N_Kinase_domains_Unp pdb Species Kincore_name hmm Evalue Score hmmbeg hmmend hmmlen XDFGnum DFGnum PHEnum DFG4num DFG6num LYSnum GLUnum GLU4num XHRDnum ARGnum HRDnum HRDaspnum aFaspnum APEnum APE6num APE7num APE8num APE9num APE10num APE11num APE12num Hinge1num Protein_name
STE MAP2K1 MP2K1_RABIT 7JUTC P29678 41 380 393.0 ANP:401,3EW:402 ATPlike,Type3 Inactive DFGin 6.0671 13.9401 BLBplus -133.84, -178.36 52.69, 31.27 -86.2, 157.2 55.82, 93.16 -83.8, 97.49 out-out out 15.809 Saltbr-out 15.0751 HRD-in -69.63, -49.75 78.05, -10.01 out-out-out SNCooo out-out ActLoopNT-out 9.5518 ActLoopCT-out nonTYR APEdihe_aaooo APEdist_oooo APE10-dihe-na -106.95, 117.74 APE9-dihe-na -110.82, -149.07 APE8-dihe-out -94.42, -11.28 APE8-rot-out 36.3 APE67-dihe-out -120.05, 132.49 -111.03, 116.45 APE12-dist-out 17.2399 APE11-dist-out 19.8243 APE10-dist-out 21.7513 APE9-dist-out 14.8236 None None None XRAY 3.09 0.259 0.3 C 384.0 303.0 37 26 26 0 [[68, 361]] 1.0 7jut Oryctolagus cuniculus STE_MAP2K1_RABIT STE 2.3e-97 331.4 1.0 257.0 257.0 207 208 209 211 213 97 114 118 187 189 188 190.0 245 233 228 227 226 225 224 223 222 144 Dual specificity mitogen-activated protein kinase kinase 1
STE MAP2K1 MP2K1_RABIT 7JUZC P29678 40 382 393.0 ANP:401,3EW:402 ATPlike,Type3 Inactive DFGin 5.9412 14.2448 BLBplus -127.35, 173.99 64.59, 36.11 -89.55, 153.11 55.39, 95.23 -79.11, 95.72 out-out out 16.8967 Saltbr-out 15.3901 HRD-in -78.66, -56.19 75.89, -1.31 out-out-out SNCooo out-out ActLoopNT-out 8.8285 ActLoopCT-out nonTYR APEdihe_aaooo APEdist_oooo APE10-dihe-na -140.68, 119.69 APE9-dihe-na -83.26, -173.5 APE8-dihe-out -76.47, -20.99 APE8-rot-out 195.18 APE67-dihe-out -133.01, 129.38 -114.64, 162.26 APE12-dist-out 17.257 APE11-dist-out 16.6053 APE10-dist-out 20.4548 APE9-dist-out 12.4227 None None None XRAY 3.21 0.255 0.272 C 384.0 308.0 35 26 26 0 [[68, 361]] 1.0 7juz Oryctolagus cuniculus STE_MAP2K1_RABIT STE 2.3e-97 331.4 1.0 257.0 257.0 207 208 209 211 213 97 114 118 187 189 188 190.0 245 233 228 227 226 225 224 223 222 144 Dual specificity mitogen-activated protein kinase kinase 1